3-[3-acetyl-5-(4-fluorophenyl)-2-methylpyrrol-1-yl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide

C20H20FN3O2S — CID 5067061

IUPAC3-[3-acetyl-5-(4-fluorophenyl)-2-methylpyrrol-1-yl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide
SMILESCC(=O)c1cc(-c2ccc(F)cc2)n(CCC(=O)Nc2nc(C)cs2)c1C
InChIInChI=1S/C20H20FN3O2S/c1-12-11-27-20(22-12)23-19(26)8-9-24-13(2)17(14(3)25)10-18(24)15-4-6-16(21)7-5-15/h4-7,10-11H,8-9H2,1-3H3,(H,22,23,26)
InChIKeyGYVQNIQVNDHPJA-UHFFFAOYSA-N
MW385.46 g/mol
LogP4.60
Rot. Bonds6

About 3-[3-acetyl-5-(4-fluorophenyl)-2-methylpyrrol-1-yl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide

3-[3-acetyl-5-(4-fluorophenyl)-2-methylpyrrol-1-yl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide (PubChem CID 5067061) has the molecular formula C20H20FN3O2S and a molecular weight of 385.46 g/mol. Its IUPAC name is 3-[3-acetyl-5-(4-fluorophenyl)-2-methylpyrrol-1-yl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-[3-acetyl-5-(4-fluorophenyl)-2-methylpyrrol-1-yl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide
PubChem CID5067061
Molecular FormulaC20H20FN3O2S
Molecular Weight385.46 g/mol
Exact Mass385.13
IUPAC Name3-[3-acetyl-5-(4-fluorophenyl)-2-methylpyrrol-1-yl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide
SMILESCC(=O)c1cc(-c2ccc(F)cc2)n(CCC(=O)Nc2nc(C)cs2)c1C
InChIInChI=1S/C20H20FN3O2S/c1-12-11-27-20(22-12)23-19(26)8-9-24-13(2)17(14(3)25)10-18(24)15-4-6-16(21)7-5-15/h4-7,10-11H,8-9H2,1-3H3,(H,22,23,26)
InChIKeyGYVQNIQVNDHPJA-UHFFFAOYSA-N
XLogP4.60
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-acetyl-5-(4-fluorophenyl)-2-methylpyrrol-1-yl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide?
The IUPAC name of 3-[3-acetyl-5-(4-fluorophenyl)-2-methylpyrrol-1-yl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide (CID 5067061) is 3-[3-acetyl-5-(4-fluorophenyl)-2-methylpyrrol-1-yl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide.
What is the SMILES notation for 3-[3-acetyl-5-(4-fluorophenyl)-2-methylpyrrol-1-yl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide?
The canonical SMILES for 3-[3-acetyl-5-(4-fluorophenyl)-2-methylpyrrol-1-yl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide is CC(=O)c1cc(-c2ccc(F)cc2)n(CCC(=O)Nc2nc(C)cs2)c1C.
What is the InChIKey of 3-[3-acetyl-5-(4-fluorophenyl)-2-methylpyrrol-1-yl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide?
The InChIKey is GYVQNIQVNDHPJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O2S/c1-12-11-27-20(22-12)23-19(26)8-9-24-13(2)17(14(3)25)10-18(24)15-4-6-16(21)7-5-15/h4-7,10-11H,8-9H2,1-3H3,(H,22,23,26).
What are the key properties of 3-[3-acetyl-5-(4-fluorophenyl)-2-methylpyrrol-1-yl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide?
3-[3-acetyl-5-(4-fluorophenyl)-2-methylpyrrol-1-yl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide has a molecular weight of 385.46 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-acetyl-5-(4-fluorophenyl)-2-methylpyrrol-1-yl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 5067061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).